GENERAL INFO

Title: 000217842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10O6S2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1709.11615380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5755 -3.9540 3.5424 9.2505

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2872 -121.6508 -133.1438 -5.0674 3.8176 2.1122

JOB |

Energies

Energy Value Units
SCF Done: -1709.11614887 Eh
Zero-point correction 0.196868 Eh
Thermal correction to Energy 0.215999 Eh
Thermal correction to Enthalpy 0.216943 Eh
Thermal correction to Gibbs Free Energy 0.149549 Eh
Sum of electronic and zero-point Energies -1708.919281 Eh
Sum of electronic and thermal Energies -1708.900150 Eh
Sum of electronic and thermal Enthalpies -1708.899206 Eh
Sum of electronic and thermal Free Energies -1708.966600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7394 4.2989 2.6825 9.2506

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3232 -121.3422 -132.3725 -3.1879 -1.7540 -2.9810

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